HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | Pca21 (29) | 22.132 | 3.999 | 11.808 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 21.771 | 3.943 | 11.576 | 90.00 | 90.00 | 90.00 | -710.269 eV | 0.83% | Download CIF |
| MACE-OFF | Pca21 (29) | 21.068 | 3.860 | 11.695 | 90.00 | 90.00 | 90.00 | -80650.941 kJ/mol | 1.54% | Download CIF |
| UMA Best | Pca21 (29) | 21.968 | 3.969 | 11.734 | 90.00 | 90.00 | 90.00 | -708.196 eV | 0.35% | Download CIF |
| GAFF+MACE | Pca21 (29) | 22.174 | 3.905 | 11.432 | 90.00 | 90.00 | 90.00 | -710.244 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 21.876 | 3.772 | 11.643 | 90.00 | 90.00 | 90.00 | -80650.840 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | Pca21 (29) | 21.950 | 3.888 | 11.899 | 90.00 | 90.00 | 90.00 | -708.087 eV | 0.73% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.